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Matrix-Isolated Diglycolic Anhydride: Vibrational Spectra and Photochemical Rea...
Jarmelo, S.; Reva, I. D.; Lapinski, L.; Nowak, M. J.; Fausto, R.The structure of diglycolic anhydride (1,4-dioxane-2,6-dione; DGAn) isolated in a low-temperature argon matrix at 10 K was studied by means of FTIR spectroscopy. Interpretation of the experimental vibrational spectrum was assisted by theoretical calculations at the DFT(B3LYP)/aug-cc-pVTZ level. The optimized structure of the isolated DGAn molecule adopts an envelope conformation, which was found to resemble clo...
UV-induced photochemistry of methyl coumalate (methyl 2-pyrone-5-carboxylate) i...
Reva, I. D.; Nowak, M. J.; Lapinski, L.; Fausto, R.Photochemical transformations of methyl coumalate have been studied by matrix-isolation technique. Two photoreactions were induced by UV ([lambda] > 295 nm) light: isomerisation to the Dewar form and [alpha]-bond cleavage leading to the open-ring aldehyde-ketene. The first photoprocess was found to be strongly dominating. Experimental evidence of photoreversibility of both photoisomerisation processes has been ...
Infrared spectra of pyrazine, pyrimidine and pyridazine in solid argon
Breda, S.; Reva, I. D.; Lapinski, L.; Nowak, M. J.; Fausto, R.The vibrational spectra of monomeric diazines (pyrazine, pyrimidine and pyridazine) isolated in solid argon and of the neat crystalline phase of these compounds, at 10 K, are reported and discussed. Full assignment of the spectra is presented, providing evidence that the assignments of several bands previously undertaken for the compounds under other experimental conditions (e.g., gas phase, neat liquid or solu...
Preferred Conformers and Photochemical (λ > 200 nm) Reactivity of Serine and 3,...
Jarmelo, S.; Lapinski, L.; Nowak, M. J.; Carey, P. R.; Fausto, R.A systematic investigation of the conformational potential energy surface of neutral serine [HOCH2CHNH2COOH] and 3,3-dideutero-serine [HOCD2CHNH2COOH] was undertaken, revealing the existence of 61 different minima. The structures and vibrational spectra of the most stable conformers, which were estimated to have relative energies within 7 kJ mol-1 and account for ca. 93% of the total conformational population a...
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